(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide

C16H16F2N2O2 — CID 98359943

IUPAC(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N2O2/c1-8(2)20-16(22)13(7-19)15(21)12-6-11(12)10-4-3-9(17)5-14(10)18/h3-5,8,11-13H,6H2,1-2H3,(H,20,22)/t11-,12-,13-/m1/s1
InChIKeyMFQXQMJAFBNILM-JHJVBQTASA-N
MW306.31 g/mol
LogP2.30
Rot. Bonds5

About (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide

(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide (PubChem CID 98359943) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide
PubChem CID98359943
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C16H16F2N2O2/c1-8(2)20-16(22)13(7-19)15(21)12-6-11(12)10-4-3-9(17)5-14(10)18/h3-5,8,11-13H,6H2,1-2H3,(H,20,22)/t11-,12-,13-/m1/s1
InChIKeyMFQXQMJAFBNILM-JHJVBQTASA-N
XLogP2.30
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219050
3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]-propan-2-ylamino]propanoic acid
CID 119207545
1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropyl]-3-[(2R)-5-hydroxypentan-2-yl]urea
CID 97054888
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropane-1-carboxamide
CID 98848072
cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide
CID 95625422
N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 119570795
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 97076812
(2R)-3-[cyclopropyl-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
CID 125149189
(2S)-2-cyano-3-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]-N-methyl-3-oxopropanamide
CID 95352742
2-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119432498
(2R)-2-[[2-(2,5-difluorophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 119369587
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclopropane-1-carboxamide
CID 95979961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide (CID 98359943) is (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide?
The InChIKey is MFQXQMJAFBNILM-JHJVBQTASA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-8(2)20-16(22)13(7-19)15(21)12-6-11(12)10-4-3-9(17)5-14(10)18/h3-5,8,11-13H,6H2,1-2H3,(H,20,22)/t11-,12-,13-/m1/s1.
What are the key properties of (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide?
(2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide has a molecular weight of 306.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-[(1R,2S)-2-(2,4-difluorophenyl)cyclopropyl]-3-oxo-N-propan-2-ylpropanamide is sourced from PubChem (CID 98359943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).